SbP6(WO8)3

High-Entropy Materials HEA

MP-ID: mp-775007 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

SbP6(WO8)3

MP-ID

mp-775007

Elements

Sites

Density

4.0697

g/cm³

Volume

507.22

Å³

Cell a

9.0481

Cell b

9.0481

Cell c

9.0481

α Angle

58.62

β Angle

58.62

γ Angle

58.62

Space Group

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
11.86	7.4640	1.0	(1,1,1)
12.20	7.2574	3.3	(1,0,0)
13.99	6.3284	33.5	(1,1,0)
19.63	4.5221	100.0	(2,1,1)
20.05	4.4291	85.3	(1,0,-1)
23.35	3.8090	27.7	(2,1,0)
23.84	3.7320	1.0	(2,2,2)
24.53	3.6287	1.2	(2,0,0)
28.20	3.1642	18.2	(2,2,0)
28.20	3.1642	36.4	(2,0,2)
31.10	2.8755	4.1	(2,0,-1)
31.34	2.8540	42.7	(3,2,1)
31.88	2.8069	2.5	(2,1,-1)
34.10	2.6295	6.7	(3,3,2)
34.85	2.5747	36.4	(3,1,0)
35.09	2.5572	29.2	(2,-1,-1)
39.87	2.2610	6.2	(4,2,2)
40.74	2.2146	5.5	(2,0,-2)
40.74	2.2146	2.7	(2,-2,0)
41.64	2.1692	1.7	(4,3,2)
42.03	2.1495	7.7	(4,3,3)
42.06	2.1483	1.1	(4,2,1)
42.87	2.1095	3.3	(3,3,0)
42.87	2.1095	4.2	(1,1,4)

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Energy Properties

Formation Energy/atom

-2.42734

eV/atom

Energy/atom

-8.14049

eV/atom

Energy above Hull

0.0369

eV/atom

Uncorrected Energy

-7.2640

eV/atom

Volume/atom

14.92

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9993

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005910

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.706

Element Family

Metalloid-Nonmetal

Solute Fraction

0.294

Interstitial Fraction

0.176

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8699

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2323

J/mol·K

Ω Parameter

3.9330

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.666%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5552

smaller = more stable mixing

VEC

4.382

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.823

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6275

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzixu aaadzwar

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775007

Reference Citation

The crystal structure and related material properties of SbP6(WO8)3 were obtained from the Materials Project database (MP-ID: mp-775007, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_SbP6(WO8)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.04807233
_cell_length_b   9.04807233
_cell_length_c   9.04807182
_cell_angle_alpha   58.61689737
_cell_angle_beta   58.61689737
_cell_angle_gamma   58.61689311
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbP6(WO8)3
_chemical_formula_sum   'Sb1 P6 W3 O24'
_cell_volume   507.22365391
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Sb  Sb0  1  0.14131100  0.14131100  0.14131100  1.0
  P  P1  1  0.96126900  0.24575200  0.54186600  1.0
  P  P2  1  0.54186600  0.96126900  0.24575200  1.0
  P  P3  1  0.24575200  0.54186600  0.96126900  1.0
  P  P4  1  0.73903800  0.47006800  0.04187600  1.0
  P  P5  1  0.47006800  0.04187600  0.73903800  1.0
  P  P6  1  0.04187600  0.73903800  0.47006800  1.0
  W  W7  1  0.85616300  0.85616300  0.85616300  1.0
  W  W8  1  0.64296800  0.64296800  0.64296800  1.0
  W  W9  1  0.35546800  0.35546800  0.35546800  1.0
  O  O10  1  0.88124700  0.69231700  0.51572100  1.0
  O  O11  1  0.69231700  0.51572100  0.88124700  1.0
  O  O12  1  0.94879200  0.06550000  0.71020800  1.0
  O  O13  1  0.51572100  0.88124700  0.69231700  1.0
  O  O14  1  0.78491800  0.40000400  0.59678400  1.0
  O  O15  1  0.97296600  0.23610300  0.37173500  1.0
  O  O16  1  0.71020800  0.94879200  0.06550000  1.0
  O  O17  1  0.59678400  0.78491800  0.40000400  1.0
  O  O18  1  0.40000400  0.59678400  0.78491800  1.0
  O  O19  1  0.77487300  0.63475500  0.01582800  1.0
  O  O20  1  0.90588400  0.29216400  0.05846100  1.0
  O  O21  1  0.63475500  0.01582800  0.77487300  1.0
  O  O22  1  0.37173500  0.97296600  0.23610300  1.0
  O  O23  1  0.06550000  0.71020800  0.94879200  1.0
  O  O24  1  0.23610300  0.37173500  0.97296600  1.0
  O  O25  1  0.56783400  0.44416100  0.21837800  1.0
  O  O26  1  0.44416100  0.21837800  0.56783400  1.0
  O  O27  1  0.29216400  0.05846100  0.90588400  1.0
  O  O28  1  0.01582800  0.77487300  0.63475500  1.0
  O  O29  1  0.21837800  0.56783400  0.44416100  1.0
  O  O30  1  0.50762500  0.13507000  0.27289400  1.0
  O  O31  1  0.05846100  0.90588400  0.29216400  1.0
  O  O32  1  0.27289400  0.50762500  0.13507000  1.0
  O  O33  1  0.13507000  0.27289400  0.50762500  1.0

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